N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide

C16H22ClN3O3 — CID 120937167

IUPACN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide
SMILESNCC1(C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C16H22ClN3O3/c17-12-3-1-2-11(8-12)13(9-14(19)21)20-15(22)16(10-18)4-6-23-7-5-16/h1-3,8,13H,4-7,9-10,18H2,(H2,19,21)(H,20,22)/t13-/m1/s1
InChIKeyDWNUQIXCVDAZTM-CYBMUJFWSA-N
MW339.82 g/mol
LogP1.13
Rot. Bonds6

About N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide

N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide (PubChem CID 120937167) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide
PubChem CID120937167
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide
SMILESNCC1(C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C16H22ClN3O3/c17-12-3-1-2-11(8-12)13(9-14(19)21)20-15(22)16(10-18)4-6-23-7-5-16/h1-3,8,13H,4-7,9-10,18H2,(H2,19,21)(H,20,22)/t13-/m1/s1
InChIKeyDWNUQIXCVDAZTM-CYBMUJFWSA-N
XLogP1.13
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 113313018
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-methoxypiperidine-4-carboxamide
CID 119820003
4-(aminomethyl)-N-[(1R)-1-(3-methylphenyl)ethyl]oxane-4-carboxamide
CID 115439767
4-(aminomethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120923965
4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120927321
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 115295227
(2S)-2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3,3-dimethylbutanamide;hydrochloride
CID 119819992
4-(aminomethyl)-N-[1-(2,4-difluorophenyl)propyl]oxane-4-carboxamide
CID 120934203
N-[(2S)-1-aminopropan-2-yl]-4-(3-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120507442
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
CID 107625438
4-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918857
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide?
The IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide (CID 120937167) is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide is NCC1(C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide?
The InChIKey is DWNUQIXCVDAZTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c17-12-3-1-2-11(8-12)13(9-14(19)21)20-15(22)16(10-18)4-6-23-7-5-16/h1-3,8,13H,4-7,9-10,18H2,(H2,19,21)(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide?
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide has a molecular weight of 339.82 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide is sourced from PubChem (CID 120937167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).